Crelosidenib Gentisate

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C28H36N6O3.2C7H6O4
Molecular Weight	812.8641
Optical Activity	UNSPECIFIED
Defined Stereocenters	2 / 2
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

OC(=O)C1=CC(O)=CC=C1O.OC(=O)C2=CC(O)=CC=C2O.CCN3C(=O)OCC4=CN=C(N[C@@H](C)C5=CC=C(C=C5)[C@H](CC6CC6)N7CCN(CC7)C(=O)C=C)N=C34

InChI

InChIKey=XQWBGFYMSJJBDD-JVVPNVHDSA-N

InChI=1S/C28H36N6O3.2C7H6O4/c1-4-25(35)33-14-12-32(13-15-33)24(16-20-6-7-20)22-10-8-21(9-11-22)19(3)30-27-29-17-23-18-37-28(36)34(5-2)26(23)31-27;2*8-4-1-2-6(9)5(3-4)7(10)11/h4,8-11,17,19-20,24H,1,5-7,12-16,18H2,2-3H3,(H,29,30,31);2*1-3,8-9H,(H,10,11)/t19-,24-;;/m0../s1

HIDE SMILES / InChI

Molecular Formula	C28H36N6O3
Molecular Weight	504.6238
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	2 / 2
E/Z Centers	0
Optical Activity	UNSPECIFIED

Molecular Formula	C7H6O4
Molecular Weight	154.1201
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Approval Year

Substance Class	Chemical Created by `admin` on `Wed Apr 02 17:51:31 GMT 2025` Edited by `admin` on `Wed Apr 02 17:51:31 GMT 2025`
Record UNII	367925DQ54
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

LSN-3856920 digentisate

Preferred Name

English

Crelosidenib Gentisate

Official Name

English

CRELOSIDENIB GENTISATE [USAN]

Common Name

English

LY-3410738 digentisate

Code

English

7-{[(S)-1-{4-[(S)-1-(4-Acryloylpiperazin-1-yl)-2-cyclopropylethyl]phenyl}ethyl]amino}-1-ethyl-1,4-dihydro-2H-pyrimido[4,5-d][1,3]oxazin-2-one bis(2,5-dihydroxybenzoate)

Systematic Name

English

Benzoic acid, 2,5-dihydroxy-, compd. with 7-[[(1S)-1-[4-[(1S)-2-cyclopropyl-1-[4-(1-oxo-2-propen-1-yl)-1-piperazinyl]ethyl]phenyl]ethyl]amino]-1-ethyl-1,4-dihydro-2H-pyrimido[4,5-d][1,3]oxazin-2-one (2:1)

Systematic Name

English

LY3410738 digentisate

Code

English

LSN3856920 digentisate

Code

English

Code System Code Type Description

USAN

LM-61